1-hydroxy-3H-2,1-benzoxaborole;hydrochloride

C7H8BClO2 — CID 140657530

IUPAC1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
SMILESCl.OB1OCc2ccccc21
InChIInChI=1S/C7H7BO2.ClH/c9-8-7-4-2-1-3-6(7)5-10-8;/h1-4,9H,5H2;1H
InChIKeyYPJAQGJSXGHWQR-UHFFFAOYSA-N
MW170.40 g/mol
LogP0.33
Rot. Bonds

About 1-hydroxy-3H-2,1-benzoxaborole;hydrochloride

1-hydroxy-3H-2,1-benzoxaborole;hydrochloride (PubChem CID 140657530) has the molecular formula C7H8BClO2 and a molecular weight of 170.40 g/mol. Its IUPAC name is 1-hydroxy-3H-2,1-benzoxaborole;hydrochloride.

Molecular Properties

Compound Name1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
PubChem CID140657530
Molecular FormulaC7H8BClO2
Molecular Weight170.40 g/mol
Exact Mass170.03
IUPAC Name1-hydroxy-3H-2,1-benzoxaborole;hydrochloride
SMILESCl.OB1OCc2ccccc21
InChIInChI=1S/C7H7BO2.ClH/c9-8-7-4-2-1-3-6(7)5-10-8;/h1-4,9H,5H2;1H
InChIKeyYPJAQGJSXGHWQR-UHFFFAOYSA-N
XLogP0.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.40
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethane;1-hydroxy-3H-2,1-benzoxaborole
CID 90904169
3H-2,1-benzoxaborol-1-yloxidanium
CID 149257702
1-hydroxy-N-phenyl-3H-2,1-benzoxaborol-6-amine
CID 54587116
ethane;1-methyl-3H-2,1-benzoxaborole
CID 158197339
1-hydroxy-3H-2,1-benzoxaborole;bis(2-methylbutane);3-methylbutylboronic acid;phenylboronic acid
CID 160945284
6-(benzenesulfonyl)-1-hydroxy-3H-2,1-benzoxaborole
CID 54580236
1-hydroxy-3H-2,1-benzoxaborole-5-carbonitrile
CID 11845750
N,N'-bis(3H-2,1-benzoxaborol-1-yl)ethane-1,2-diamine
CID 156822850
1-hydroxy-5-propan-2-yl-3H-2,1-benzoxaborole;1-hydroxy-6-propan-2-yl-3H-2,1-benzoxaborole
CID 157201026
1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrolidine
CID 132526332
ethanamine;1-hydroxy-5-phenoxy-3H-2,1-benzoxaborole;1-hydroxy-6-phenoxy-3H-2,1-benzoxaborole
CID 159129382
2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]pyridine
CID 71279066

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3H-2,1-benzoxaborole;hydrochloride?
The IUPAC name of 1-hydroxy-3H-2,1-benzoxaborole;hydrochloride (CID 140657530) is 1-hydroxy-3H-2,1-benzoxaborole;hydrochloride.
What is the SMILES notation for 1-hydroxy-3H-2,1-benzoxaborole;hydrochloride?
The canonical SMILES for 1-hydroxy-3H-2,1-benzoxaborole;hydrochloride is Cl.OB1OCc2ccccc21.
What is the InChIKey of 1-hydroxy-3H-2,1-benzoxaborole;hydrochloride?
The InChIKey is YPJAQGJSXGHWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BO2.ClH/c9-8-7-4-2-1-3-6(7)5-10-8;/h1-4,9H,5H2;1H.
What are the key properties of 1-hydroxy-3H-2,1-benzoxaborole;hydrochloride?
1-hydroxy-3H-2,1-benzoxaborole;hydrochloride has a molecular weight of 170.40 g/mol, XLogP of 0.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3H-2,1-benzoxaborole;hydrochloride is sourced from PubChem (CID 140657530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).